MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01321566

Type: Neutral
Formula: C₁₇H₁₅ClFNO₄

SMILES:

Clc1cc(F)c(NC(=O)COC(=O)c2ccccc2OCC)cc1

InChI:

InChI=1/C17H15ClFNO4/c1-2-23-15-6-4-3-5-12(15)17(22)24-10-16(21)20-14-8-7-11(18)9-13(14)19/h3-9H,2,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2245 kcal/mol

Physical Properties
Molecular Weight: 351.761 g/mol	logS: -5.1699	SlogP: 3.6733	Reactive groups: 0

Topological Properties
Globularity: 0.0125933	Sterimol/B1: 1.98184	Sterimol/B2: 2.57456	Sterimol/B3: 2.83704
Sterimol/B4: 8.31168	Sterimol/L: 19.1339

Surface and Volume Properties
Accessible surface: 604.187	Positive charged surface: 329.761	Negative charged surface: 274.426	Volume: 307.75
Hydrophobic surface: 504.871	Hydrophilic surface: 99.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.